============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 11 1.040 -2.530 9.137 -0.351 -99.200 -91.000 TRP6 11 1.020 -2.552 7.344 -1.884 -99.200 -91.000 PHE 12 1.000 -7.033 15.700 0.271 -99.200 -91.000 HIS 16 0.900 -7.913 11.338 14.941 -99.200 -91.000 PHE 31 1.000 -6.490 -0.709 10.524 -99.200 -91.000 HIS 32 0.900 -13.620 -0.675 5.677 -99.200 -91.000 TYR 41 0.840 10.995 -4.688 -5.973 -99.200 -91.000 TYR 43 0.840 8.970 3.238 -1.427 -99.200 -91.000 PHE 53 1.000 7.517 -0.471 2.078 -99.200 -91.000 TRP 69 1.040 2.674 6.381 -5.921 -99.200 -91.000 TRP6 69 1.020 4.259 6.576 -4.186 -99.200 -91.000 TRP 70 1.040 -2.563 0.180 -4.466 -99.200 -91.000 TRP6 70 1.020 -1.999 -2.038 -5.040 -99.200 -91.000 PHE 81 1.000 2.375 1.148 0.591 -99.200 -91.000 TYR 85 0.840 9.396 0.152 -5.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1udlA4 GLY 1 HA2 0.00 -0.05 0.14 -0.51 4.01 3.59 1udlA4 GLY 1 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.64 1udlA4 SER 2 H -0.00 0.13 0.09 -0.55 8.46 8.14 1udlA4 SER 2 HA 0.00 0.15 0.95 -0.75 4.49 4.83 1udlA4 SER 2 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 1udlA4 SER 2 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 1udlA4 SER 3 H 0.00 0.09 0.14 -0.55 8.46 8.14 1udlA4 SER 3 HA -0.00 0.13 0.53 -0.75 4.49 4.39 1udlA4 SER 3 HB2 -0.00 0.04 0.10 -0.04 3.95 4.05 1udlA4 SER 3 HB3 0.00 -0.11 0.16 -0.04 3.93 3.94 1udlA4 GLY 4 H 0.00 0.00 0.06 -0.55 8.43 7.94 1udlA4 GLY 4 HA2 -0.01 0.27 0.84 -0.51 4.01 4.60 1udlA4 GLY 4 HA3 0.00 -0.01 0.29 -0.51 4.01 3.79 1udlA4 SER 5 H 0.00 0.19 0.12 -0.55 8.46 8.23 1udlA4 SER 5 HA 0.01 0.20 0.88 -0.75 4.49 4.82 1udlA4 SER 5 HB2 0.01 -0.02 -0.08 -0.04 3.95 3.81 1udlA4 SER 5 HB3 0.00 0.10 -0.12 -0.04 3.93 3.87 1udlA4 SER 6 H 0.01 0.24 -0.03 -0.55 8.46 8.14 1udlA4 SER 6 HA 0.03 0.15 0.86 -0.75 4.49 4.77 1udlA4 SER 6 HB2 0.02 0.02 0.12 -0.04 3.95 4.06 1udlA4 SER 6 HB3 0.03 0.04 0.06 -0.04 3.93 4.01 1udlA4 GLY 7 H 0.04 0.22 -0.03 -0.55 8.43 8.11 1udlA4 GLY 7 HA2 0.04 -0.01 0.27 -0.51 4.01 3.79 1udlA4 GLY 7 HA3 0.04 0.07 0.35 -0.51 4.01 3.96 1udlA4 GLN 8 H 0.01 0.13 -0.14 -0.55 8.47 7.93 1udlA4 GLN 8 HA -0.00 0.20 0.89 -0.75 4.36 4.69 1udlA4 GLN 8 HB2 0.01 0.01 -0.21 -0.04 2.15 1.92 1udlA4 GLN 8 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 1udlA4 GLN 8 HG2 0.01 0.00 -0.13 -0.04 2.40 2.25 1udlA4 GLN 8 HG3 0.01 0.15 -0.39 -0.04 2.39 2.12 1udlA4 GLN 8 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.84 1udlA4 GLN 8 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1udlA4 LYS 9 H -0.02 0.18 0.05 -0.55 8.42 8.06 1udlA4 LYS 9 HA -0.06 -0.08 0.30 -0.75 4.32 3.72 1udlA4 LYS 9 HB2 -0.03 0.03 0.14 -0.04 1.87 1.97 1udlA4 LYS 9 HB3 -0.05 0.01 0.02 -0.04 1.79 1.72 1udlA4 LYS 9 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 1udlA4 LYS 9 HG3 -0.05 -0.00 0.09 -0.04 1.46 1.45 1udlA4 LYS 9 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1udlA4 LYS 9 HD3 -0.04 0.01 0.02 -0.04 1.68 1.63 1udlA4 LYS 9 HE2 -0.02 0.03 0.05 -0.04 2.99 3.01 1udlA4 LYS 9 HE3 -0.02 -0.02 0.06 -0.04 2.99 2.97 1udlA4 GLY 10 H 0.02 -0.02 0.14 -0.55 8.43 8.03 1udlA4 GLY 10 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1udlA4 GLY 10 HA3 0.08 0.13 0.49 -0.51 4.01 4.20 1udlA4 TRP 11 H 0.14 0.05 0.13 -0.55 7.97 7.74 1udlA4 TRP 11 HA 0.05 0.10 0.64 -0.75 4.62 4.66 1udlA4 TRP 11 HB2 -0.13 -0.05 0.03 -0.04 3.23 3.04 1udlA4 TRP 11 HB3 -0.12 0.01 0.08 -0.04 3.23 3.16 1udlA4 TRP 11 HD1 -0.04 0.02 -0.61 -0.04 7.22 6.55 1udlA4 TRP 11 HE1 0.00 -0.05 -0.19 -0.04 10.20 9.92 1udlA4 TRP 11 HE3 -0.04 -0.05 -0.07 -0.04 7.59 7.39 1udlA4 TRP 11 HZ2 0.05 0.11 0.08 -0.04 7.44 7.63 1udlA4 TRP 11 HZ3 0.25 -0.03 -0.06 -0.04 7.13 7.25 1udlA4 TRP 11 HH2 0.24 0.19 -0.02 -0.04 7.19 7.56 1udlA4 PHE 12 H -0.27 0.13 0.13 -0.55 8.34 7.77 1udlA4 PHE 12 HA 0.04 0.21 0.85 -0.75 4.62 4.97 1udlA4 PHE 12 HB2 -0.20 -0.05 0.19 -0.04 3.15 3.04 1udlA4 PHE 12 HB3 -0.09 0.05 0.08 -0.04 3.06 3.06 1udlA4 PHE 12 HD2 -0.05 0.06 -0.08 -0.04 7.28 7.17 1udlA4 PHE 12 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 1udlA4 PHE 12 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1udlA4 PRO 13 HA 0.44 0.02 0.36 -0.51 4.44 4.75 1udlA4 PRO 13 HB2 0.12 0.07 -0.04 -0.04 2.28 2.39 1udlA4 PRO 13 HB3 0.22 0.03 0.02 -0.04 2.02 2.25 1udlA4 PRO 13 HG2 0.06 0.03 -0.10 -0.04 2.03 1.98 1udlA4 PRO 13 HG3 0.07 0.05 -0.01 -0.04 2.03 2.11 1udlA4 PRO 13 HD2 -0.04 0.08 0.23 -0.04 3.68 3.90 1udlA4 PRO 13 HD3 0.28 0.28 -0.01 -0.04 3.65 4.16 1udlA4 ALA 14 H 0.14 0.07 0.07 -0.55 8.40 8.13 1udlA4 ALA 14 HA 0.09 0.03 0.42 -0.75 4.34 4.12 1udlA4 ALA 14 HB3 0.07 0.00 0.05 -0.04 1.41 1.50 1udlA4 SER 15 H 0.08 0.10 0.23 -0.55 8.46 8.33 1udlA4 SER 15 HA 0.09 0.01 0.37 -0.75 4.49 4.21 1udlA4 SER 15 HB2 0.07 0.03 0.07 -0.04 3.95 4.08 1udlA4 SER 15 HB3 0.10 0.03 0.13 -0.04 3.93 4.15 1udlA4 HIS 16 H 0.15 0.07 0.16 -0.55 8.41 8.24 1udlA4 HIS 16 HA 0.03 0.16 0.64 -0.75 4.63 4.71 1udlA4 HIS 16 HB2 0.02 0.06 0.04 -0.04 3.26 3.35 1udlA4 HIS 16 HB3 0.02 -0.03 0.05 -0.04 3.20 3.20 1udlA4 HIS 16 HD2 0.02 -0.06 -0.32 -0.04 6.97 6.56 1udlA4 HIS 16 HE1 0.02 -0.02 0.04 -0.04 7.75 7.75 1udlA4 VAL 17 H -0.94 0.17 0.10 -0.55 8.24 7.02 1udlA4 VAL 17 HA -0.19 0.16 0.82 -0.75 4.13 4.17 1udlA4 VAL 17 HB -0.26 -0.01 0.18 -0.04 2.12 2.00 1udlA4 VAL 17 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.71 1udlA4 VAL 17 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.75 1udlA4 LYS 18 H -0.09 0.23 0.04 -0.55 8.42 8.05 1udlA4 LYS 18 HA 0.07 0.14 0.61 -0.75 4.32 4.38 1udlA4 LYS 18 HB2 0.02 -0.01 0.19 -0.04 1.87 2.04 1udlA4 LYS 18 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 1udlA4 LYS 18 HG2 0.16 0.03 -0.05 -0.04 1.46 1.55 1udlA4 LYS 18 HG3 0.15 -0.02 -0.14 -0.04 1.46 1.40 1udlA4 LYS 18 HD2 0.08 0.01 -0.01 -0.04 1.69 1.72 1udlA4 LYS 18 HD3 0.05 -0.00 0.03 -0.04 1.68 1.71 1udlA4 LYS 18 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 1udlA4 LYS 18 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 1udlA4 LEU 19 H -0.01 0.38 0.10 -0.55 8.37 8.29 1udlA4 LEU 19 HA -0.00 0.11 0.78 -0.75 4.35 4.49 1udlA4 LEU 19 HB2 -0.03 -0.02 -0.07 -0.04 1.64 1.48 1udlA4 LEU 19 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 1udlA4 LEU 19 HG 0.00 0.03 -0.06 -0.04 1.64 1.57 1udlA4 LEU 19 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1udlA4 LEU 19 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1udlA4 LEU 20 H 0.01 0.12 0.12 -0.55 8.37 8.07 1udlA4 LEU 20 HA 0.02 0.04 0.40 -0.75 4.35 4.06 1udlA4 LEU 20 HB2 0.01 -0.02 0.21 -0.04 1.64 1.79 1udlA4 LEU 20 HB3 0.01 0.02 0.04 -0.04 1.64 1.67 1udlA4 LEU 20 HG 0.01 0.01 0.09 -0.04 1.64 1.70 1udlA4 LEU 20 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 1udlA4 LEU 20 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1udlA4 GLY 21 H 0.02 0.26 0.36 -0.55 8.43 8.53 1udlA4 GLY 21 HA2 0.01 0.10 0.76 -0.51 4.01 4.38 1udlA4 GLY 21 HA3 0.02 0.04 0.29 -0.51 4.01 3.85 1udlA4 PRO 22 HA 0.01 0.10 0.44 -0.51 4.44 4.48 1udlA4 PRO 22 HB2 0.01 -0.09 0.10 -0.04 2.28 2.26 1udlA4 PRO 22 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 1udlA4 PRO 22 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 1udlA4 PRO 22 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1udlA4 PRO 22 HD2 0.02 0.13 0.23 -0.04 3.68 4.01 1udlA4 PRO 22 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 1udlA4 SER 23 H 0.01 0.13 0.10 -0.55 8.46 8.15 1udlA4 SER 23 HA 0.01 0.30 0.87 -0.75 4.49 4.92 1udlA4 SER 23 HB2 0.01 0.03 0.19 -0.04 3.95 4.14 1udlA4 SER 23 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1udlA4 SER 24 H 0.01 0.04 -0.30 -0.55 8.46 7.67 1udlA4 SER 24 HA 0.01 0.23 0.92 -0.75 4.49 4.89 1udlA4 SER 24 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.88 1udlA4 SER 24 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 1udlA4 GLU 25 H 0.01 -0.03 0.04 -0.55 8.60 8.08 1udlA4 GLU 25 HA 0.01 0.18 0.77 -0.75 4.29 4.50 1udlA4 GLU 25 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 1udlA4 GLU 25 HB3 0.02 0.09 0.02 -0.04 1.99 2.07 1udlA4 GLU 25 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1udlA4 GLU 25 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 1udlA4 ARG 26 H 0.02 0.13 0.13 -0.55 8.46 8.18 1udlA4 ARG 26 HA 0.03 0.16 0.80 -0.75 4.34 4.57 1udlA4 ARG 26 HB2 0.02 -0.04 0.10 -0.04 1.90 1.93 1udlA4 ARG 26 HB3 0.03 0.12 -0.04 -0.04 1.80 1.87 1udlA4 ARG 26 HG2 0.02 0.02 -0.02 -0.04 1.67 1.65 1udlA4 ARG 26 HG3 0.02 0.01 -0.12 -0.04 1.67 1.53 1udlA4 ARG 26 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 1udlA4 ARG 26 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1udlA4 ALA 27 H 0.04 0.12 0.13 -0.55 8.40 8.15 1udlA4 ALA 27 HA 0.05 0.03 0.43 -0.75 4.34 4.10 1udlA4 ALA 27 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 1udlA4 THR 28 H 0.05 0.09 0.18 -0.55 8.28 8.04 1udlA4 THR 28 HA 0.06 0.18 0.62 -0.75 4.39 4.50 1udlA4 THR 28 HB 0.04 -0.04 0.01 -0.04 4.32 4.29 1udlA4 THR 28 HG23 0.03 0.01 -0.05 -0.04 1.22 1.18 1udlA4 PRO 29 HA 0.20 0.07 0.36 -0.51 4.44 4.55 1udlA4 PRO 29 HB2 0.47 -0.00 0.16 -0.04 2.28 2.87 1udlA4 PRO 29 HB3 0.20 0.03 0.09 -0.04 2.02 2.30 1udlA4 PRO 29 HG2 0.11 0.02 0.14 -0.04 2.03 2.27 1udlA4 PRO 29 HG3 0.13 0.03 0.10 -0.04 2.03 2.25 1udlA4 PRO 29 HD2 0.07 0.07 0.18 -0.04 3.68 3.95 1udlA4 PRO 29 HD3 0.08 0.23 0.22 -0.04 3.65 4.14 1udlA4 ALA 30 H 0.15 0.37 0.23 -0.55 8.40 8.60 1udlA4 ALA 30 HA 0.03 0.15 0.71 -0.75 4.34 4.48 1udlA4 ALA 30 HB3 0.05 0.01 0.12 -0.04 1.41 1.56 1udlA4 PHE 31 H -0.09 0.40 -0.04 -0.55 8.34 8.06 1udlA4 PHE 31 HA 0.11 0.17 0.85 -0.75 4.62 5.00 1udlA4 PHE 31 HB2 0.04 -0.01 -0.05 -0.04 3.15 3.09 1udlA4 PHE 31 HB3 0.05 -0.00 -0.24 -0.04 3.06 2.84 1udlA4 PHE 31 HD2 0.02 -0.05 -0.28 -0.04 7.28 6.94 1udlA4 PHE 31 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 1udlA4 PHE 31 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.23 1udlA4 HIS 32 H 0.27 0.17 0.05 -0.55 8.41 8.35 1udlA4 HIS 32 HA -0.14 0.22 0.97 -0.75 4.63 4.92 1udlA4 HIS 32 HB2 -0.04 0.07 0.07 -0.04 3.26 3.32 1udlA4 HIS 32 HB3 -0.05 -0.03 -0.08 -0.04 3.20 3.00 1udlA4 HIS 32 HD2 0.04 -0.03 0.09 -0.04 6.97 7.02 1udlA4 HIS 32 HE1 0.00 -0.02 0.03 -0.04 7.75 7.72 1udlA4 PRO 33 HA -0.03 0.04 0.54 -0.51 4.44 4.48 1udlA4 PRO 33 HB2 0.03 0.06 -0.05 -0.04 2.28 2.28 1udlA4 PRO 33 HB3 0.16 -0.03 -0.11 -0.04 2.02 2.00 1udlA4 PRO 33 HG2 0.02 0.02 -0.12 -0.04 2.03 1.91 1udlA4 PRO 33 HG3 0.19 -0.00 -0.07 -0.04 2.03 2.11 1udlA4 PRO 33 HD2 -0.10 0.14 0.17 -0.04 3.68 3.85 1udlA4 PRO 33 HD3 0.03 0.12 -0.17 -0.04 3.65 3.60 1udlA4 VAL 34 H -0.07 0.52 0.38 -0.55 8.24 8.52 1udlA4 VAL 34 HA -0.06 0.18 0.75 -0.75 4.13 4.24 1udlA4 VAL 34 HB -0.11 -0.01 0.04 -0.04 2.12 1.99 1udlA4 VAL 34 HG13 -0.11 0.01 -0.02 -0.04 0.97 0.80 1udlA4 VAL 34 HG23 -0.21 0.02 -0.02 -0.04 0.95 0.71 1udlA4 CYS 35 H -0.07 0.35 0.22 -0.55 8.50 8.46 1udlA4 CYS 35 HA -0.04 0.13 0.37 -0.75 4.58 4.29 1udlA4 CYS 35 HB2 -0.08 0.17 -0.37 -0.04 2.97 2.65 1udlA4 CYS 35 HB3 -0.10 -0.07 -0.14 -0.04 2.97 2.62 1udlA4 GLN 36 H -0.03 0.19 0.18 -0.55 8.47 8.27 1udlA4 GLN 36 HA -0.01 0.08 1.15 -0.75 4.36 4.82 1udlA4 GLN 36 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.14 1udlA4 GLN 36 HB3 -0.02 -0.04 0.15 -0.04 2.02 2.08 1udlA4 GLN 36 HG2 -0.02 0.26 -0.00 -0.04 2.40 2.59 1udlA4 GLN 36 HG3 0.00 -0.07 -0.07 -0.04 2.39 2.22 1udlA4 GLN 36 HE21 -0.02 0.05 -0.03 -0.04 6.97 6.93 1udlA4 GLN 36 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.61 1udlA4 VAL 37 H -0.03 0.46 0.38 -0.55 8.24 8.49 1udlA4 VAL 37 HA -0.02 0.06 0.90 -0.75 4.13 4.32 1udlA4 VAL 37 HB 0.03 -0.07 -0.20 -0.04 2.12 1.84 1udlA4 VAL 37 HG13 0.04 -0.00 -0.30 -0.04 0.97 0.67 1udlA4 VAL 37 HG23 -0.05 -0.00 -0.27 -0.04 0.95 0.59 1udlA4 ILE 38 H -0.05 0.33 0.19 -0.55 8.25 8.18 1udlA4 ILE 38 HA -0.12 0.26 0.98 -0.75 4.18 4.55 1udlA4 ILE 38 HB -0.05 -0.00 -0.10 -0.04 1.89 1.70 1udlA4 ILE 38 HG12 -0.06 0.01 -0.03 -0.04 1.49 1.37 1udlA4 ILE 38 HG13 -0.07 0.11 0.04 -0.04 1.21 1.26 1udlA4 ILE 38 HG23 -0.06 -0.00 -0.10 -0.04 0.93 0.72 1udlA4 ILE 38 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.79 1udlA4 ALA 39 H -0.15 0.29 0.18 -0.55 8.40 8.17 1udlA4 ALA 39 HA -0.09 0.20 0.60 -0.75 4.34 4.29 1udlA4 ALA 39 HB3 0.03 -0.04 0.09 -0.04 1.41 1.45 1udlA4 MET 40 H -0.08 0.78 0.40 -0.55 8.47 9.02 1udlA4 MET 40 HA -0.31 0.09 0.51 -0.75 4.52 4.06 1udlA4 MET 40 HB2 -0.79 0.02 0.02 -0.04 2.15 1.35 1udlA4 MET 40 HB3 -1.10 -0.02 -0.00 -0.04 2.03 0.87 1udlA4 MET 40 HG2 -0.21 -0.00 -0.11 -0.04 2.63 2.27 1udlA4 MET 40 HG3 -0.15 -0.03 -0.31 -0.04 2.56 2.03 1udlA4 MET 40 HE3 0.03 -0.05 -0.14 -0.04 2.10 1.89 1udlA4 TYR 41 H 0.06 0.21 0.04 -0.55 8.29 8.05 1udlA4 TYR 41 HA 0.03 0.18 0.79 -0.75 4.56 4.81 1udlA4 TYR 41 HB2 0.08 0.00 -0.12 -0.04 3.06 2.97 1udlA4 TYR 41 HB3 -0.02 0.02 0.05 -0.04 2.98 2.98 1udlA4 TYR 41 HD2 -0.32 -0.01 -0.01 -0.04 7.15 6.77 1udlA4 TYR 41 HE2 -0.26 0.11 0.01 -0.04 6.85 6.67 1udlA4 ASP 42 H 0.15 0.17 0.10 -0.55 8.40 8.27 1udlA4 ASP 42 HA 0.11 -0.07 0.40 -0.75 4.63 4.32 1udlA4 ASP 42 HB2 0.02 0.12 0.07 -0.04 2.71 2.88 1udlA4 ASP 42 HB3 0.05 -0.10 0.19 -0.04 2.70 2.81 1udlA4 TYR 43 H -0.17 0.16 0.21 -0.55 8.29 7.93 1udlA4 TYR 43 HA -0.23 0.07 0.72 -0.75 4.56 4.37 1udlA4 TYR 43 HB2 -0.61 0.06 0.10 -0.04 3.06 2.57 1udlA4 TYR 43 HB3 -2.23 -0.08 0.15 -0.04 2.98 0.79 1udlA4 TYR 43 HD2 -0.47 -0.00 -0.16 -0.04 7.15 6.47 1udlA4 TYR 43 HE2 -0.55 -0.08 -0.01 -0.04 6.85 6.17 1udlA4 ALA 44 H -0.39 0.18 0.12 -0.55 8.40 7.77 1udlA4 ALA 44 HA -0.05 0.11 0.96 -0.75 4.34 4.61 1udlA4 ALA 44 HB3 -0.08 0.02 -0.01 -0.04 1.41 1.31 1udlA4 ALA 45 H 0.05 0.11 -0.12 -0.55 8.40 7.89 1udlA4 ALA 45 HA 0.19 -0.07 0.26 -0.75 4.34 3.97 1udlA4 ALA 45 HB3 0.06 0.00 -0.40 -0.04 1.41 1.04 1udlA4 ASN 46 H 0.07 0.07 0.24 -0.55 8.53 8.35 1udlA4 ASN 46 HA -0.01 0.14 0.43 -0.75 4.76 4.57 1udlA4 ASN 46 HB2 -0.01 0.02 0.13 -0.04 2.88 2.98 1udlA4 ASN 46 HB3 -0.01 0.03 0.18 -0.04 2.79 2.95 1udlA4 ASN 46 HD21 0.08 0.01 0.11 -0.04 7.03 7.19 1udlA4 ASN 46 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.69 1udlA4 ASN 47 H 0.02 -0.05 -0.28 -0.55 8.53 7.68 1udlA4 ASN 47 HA -0.00 0.30 0.76 -0.75 4.76 5.06 1udlA4 ASN 47 HB2 -0.02 -0.15 0.16 -0.04 2.88 2.83 1udlA4 ASN 47 HB3 -0.01 0.16 0.02 -0.04 2.79 2.92 1udlA4 ASN 47 HD21 -0.03 0.02 -0.05 -0.04 7.03 6.93 1udlA4 ASN 47 HD22 -0.02 0.10 -0.06 -0.04 7.74 7.71 1udlA4 GLU 48 H -0.01 0.18 0.13 -0.55 8.60 8.35 1udlA4 GLU 48 HA -0.00 0.23 0.58 -0.75 4.29 4.34 1udlA4 GLU 48 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.08 1udlA4 GLU 48 HB3 -0.01 0.06 0.16 -0.04 1.99 2.16 1udlA4 GLU 48 HG2 -0.01 0.03 0.04 -0.04 2.34 2.35 1udlA4 GLU 48 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.35 1udlA4 ASP 49 H -0.02 -0.13 -0.38 -0.55 8.40 7.32 1udlA4 ASP 49 HA -0.05 0.23 0.70 -0.75 4.63 4.75 1udlA4 ASP 49 HB2 -0.06 -0.10 0.03 -0.04 2.71 2.55 1udlA4 ASP 49 HB3 -0.09 0.01 -0.04 -0.04 2.70 2.54 1udlA4 GLU 50 H -0.01 -0.07 -0.16 -0.55 8.60 7.81 1udlA4 GLU 50 HA -0.04 0.08 0.70 -0.75 4.29 4.27 1udlA4 GLU 50 HB2 0.09 -0.14 0.08 -0.04 2.09 2.08 1udlA4 GLU 50 HB3 0.16 0.16 0.17 -0.04 1.99 2.45 1udlA4 GLU 50 HG2 0.10 -0.05 0.02 -0.04 2.34 2.37 1udlA4 GLU 50 HG3 0.18 0.08 -0.03 -0.04 2.34 2.53 1udlA4 LEU 51 H 0.06 0.69 0.35 -0.55 8.37 8.92 1udlA4 LEU 51 HA 0.10 0.27 0.83 -0.75 4.35 4.80 1udlA4 LEU 51 HB2 0.15 -0.23 -0.06 -0.04 1.64 1.45 1udlA4 LEU 51 HB3 0.49 0.02 -0.12 -0.04 1.64 1.99 1udlA4 LEU 51 HG 0.12 0.04 -0.41 -0.04 1.64 1.35 1udlA4 LEU 51 HD13 0.28 0.03 -0.27 -0.04 0.93 0.93 1udlA4 LEU 51 HD23 0.24 -0.03 -0.31 -0.04 0.89 0.76 1udlA4 SER 52 H 0.10 0.27 0.08 -0.55 8.46 8.36 1udlA4 SER 52 HA -0.04 0.11 0.90 -0.75 4.49 4.71 1udlA4 SER 52 HB2 0.01 0.10 0.11 -0.04 3.95 4.12 1udlA4 SER 52 HB3 0.03 -0.00 0.09 -0.04 3.93 4.00 1udlA4 PHE 53 H -0.53 0.52 0.29 -0.55 8.34 8.06 1udlA4 PHE 53 HA 0.04 0.17 0.83 -0.75 4.62 4.90 1udlA4 PHE 53 HB2 -0.00 -0.05 0.07 -0.04 3.15 3.12 1udlA4 PHE 53 HB3 0.01 0.04 -0.20 -0.04 3.06 2.87 1udlA4 PHE 53 HD2 0.01 0.02 -0.38 -0.04 7.28 6.88 1udlA4 PHE 53 HE2 -0.08 0.04 -0.07 -0.04 7.38 7.23 1udlA4 PHE 53 HZ -0.36 -0.02 -0.06 -0.04 7.32 6.84 1udlA4 SER 54 H 0.23 0.13 0.12 -0.55 8.46 8.40 1udlA4 SER 54 HA 0.09 0.15 0.90 -0.75 4.49 4.88 1udlA4 SER 54 HB2 0.06 0.02 0.04 -0.04 3.95 4.03 1udlA4 SER 54 HB3 0.06 0.04 -0.06 -0.04 3.93 3.93 1udlA4 LYS 55 H 0.09 0.10 0.04 -0.55 8.42 8.09 1udlA4 LYS 55 HA 0.10 0.04 0.03 -0.75 4.32 3.74 1udlA4 LYS 55 HB2 0.06 -0.16 -0.03 -0.04 1.87 1.70 1udlA4 LYS 55 HB3 0.04 -0.02 0.11 -0.04 1.79 1.87 1udlA4 LYS 55 HG2 -0.01 0.00 -0.30 -0.04 1.46 1.11 1udlA4 LYS 55 HG3 -0.05 0.19 -0.20 -0.04 1.46 1.36 1udlA4 LYS 55 HD2 -0.02 0.11 0.06 -0.04 1.69 1.80 1udlA4 LYS 55 HD3 0.01 -0.09 0.01 -0.04 1.68 1.58 1udlA4 LYS 55 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1udlA4 LYS 55 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1udlA4 GLY 56 H 0.02 0.29 0.32 -0.55 8.43 8.51 1udlA4 GLY 56 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 1udlA4 GLY 56 HA3 -0.01 0.14 0.72 -0.51 4.01 4.35 1udlA4 GLN 57 H 0.02 0.20 0.16 -0.55 8.47 8.31 1udlA4 GLN 57 HA 0.01 0.11 0.50 -0.75 4.36 4.21 1udlA4 GLN 57 HB2 0.13 0.08 0.16 -0.04 2.15 2.48 1udlA4 GLN 57 HB3 -0.08 -0.05 -0.02 -0.04 2.02 1.83 1udlA4 GLN 57 HG2 0.13 -0.01 0.02 -0.04 2.40 2.49 1udlA4 GLN 57 HG3 -0.01 0.05 -0.02 -0.04 2.39 2.38 1udlA4 GLN 57 HE21 0.11 -0.07 0.07 -0.04 6.97 7.04 1udlA4 GLN 57 HE22 0.06 0.05 0.01 -0.04 7.69 7.76 1udlA4 LEU 58 H -0.02 0.11 0.15 -0.55 8.37 8.06 1udlA4 LEU 58 HA -0.05 0.15 0.62 -0.75 4.35 4.32 1udlA4 LEU 58 HB2 -0.01 0.06 0.12 -0.04 1.64 1.76 1udlA4 LEU 58 HB3 -0.01 -0.06 0.25 -0.04 1.64 1.79 1udlA4 LEU 58 HG 0.00 -0.05 0.09 -0.04 1.64 1.63 1udlA4 LEU 58 HD13 -0.00 0.01 -0.19 -0.04 0.93 0.71 1udlA4 LEU 58 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1udlA4 ILE 59 H -0.12 0.45 0.27 -0.55 8.25 8.29 1udlA4 ILE 59 HA -0.10 0.38 0.96 -0.75 4.18 4.67 1udlA4 ILE 59 HB -0.37 0.01 -0.13 -0.04 1.89 1.37 1udlA4 ILE 59 HG12 -0.58 0.01 -0.29 -0.04 1.49 0.59 1udlA4 ILE 59 HG13 -0.41 -0.01 -0.68 -0.04 1.21 0.06 1udlA4 ILE 59 HG23 -0.36 -0.05 -0.33 -0.04 0.93 0.14 1udlA4 ILE 59 HD13 -1.61 -0.02 -0.22 -0.04 0.88 -1.01 1udlA4 ASN 60 H 0.02 0.21 0.21 -0.55 8.53 8.43 1udlA4 ASN 60 HA 0.01 0.10 1.17 -0.75 4.76 5.28 1udlA4 ASN 60 HB2 0.06 0.02 -0.01 -0.04 2.88 2.91 1udlA4 ASN 60 HB3 0.11 -0.05 0.14 -0.04 2.79 2.95 1udlA4 ASN 60 HD21 0.03 0.01 -0.16 -0.04 7.03 6.87 1udlA4 ASN 60 HD22 0.05 -0.01 -0.08 -0.04 7.74 7.66 1udlA4 VAL 61 H 0.01 0.20 0.19 -0.55 8.24 8.08 1udlA4 VAL 61 HA 0.13 0.13 0.36 -0.75 4.13 3.99 1udlA4 VAL 61 HB -0.19 0.01 0.12 -0.04 2.12 2.02 1udlA4 VAL 61 HG13 -0.38 -0.00 -0.20 -0.04 0.97 0.35 1udlA4 VAL 61 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 1udlA4 MET 62 H 0.06 0.70 0.51 -0.55 8.47 9.20 1udlA4 MET 62 HA -0.01 0.03 1.06 -0.75 4.52 4.84 1udlA4 MET 62 HB2 0.05 0.01 -0.03 -0.04 2.15 2.15 1udlA4 MET 62 HB3 0.10 0.03 -0.03 -0.04 2.03 2.09 1udlA4 MET 62 HG2 0.01 0.06 0.03 -0.04 2.63 2.69 1udlA4 MET 62 HG3 0.06 -0.11 0.13 -0.04 2.56 2.59 1udlA4 MET 62 HE3 -0.13 0.01 -0.10 -0.04 2.10 1.84 1udlA4 ASN 63 H 0.10 0.25 0.24 -0.55 8.53 8.58 1udlA4 ASN 63 HA 0.05 0.26 1.00 -0.75 4.76 5.32 1udlA4 ASN 63 HB2 0.17 0.01 0.02 -0.04 2.88 3.04 1udlA4 ASN 63 HB3 0.48 -0.03 0.28 -0.04 2.79 3.48 1udlA4 ASN 63 HD21 -0.04 -0.13 -0.07 -0.04 7.03 6.75 1udlA4 ASN 63 HD22 -0.21 0.11 0.03 -0.04 7.74 7.62 1udlA4 LYS 64 H -0.00 0.31 -0.09 -0.55 8.42 8.08 1udlA4 LYS 64 HA 0.50 0.20 0.89 -0.75 4.32 5.16 1udlA4 LYS 64 HB2 -0.59 0.11 0.06 -0.04 1.87 1.41 1udlA4 LYS 64 HB3 -0.68 -0.11 -0.05 -0.04 1.79 0.91 1udlA4 LYS 64 HG2 -0.19 -0.01 -0.10 -0.04 1.46 1.12 1udlA4 LYS 64 HG3 -0.06 0.07 -0.23 -0.04 1.46 1.19 1udlA4 LYS 64 HD2 -0.72 -0.04 -0.08 -0.04 1.69 0.80 1udlA4 LYS 64 HD3 -0.22 0.03 -0.08 -0.04 1.68 1.37 1udlA4 LYS 64 HE2 0.09 0.03 -0.07 -0.04 2.99 2.99 1udlA4 LYS 64 HE3 -0.08 -0.00 -0.05 -0.04 2.99 2.81 1udlA4 ASP 65 H 0.04 0.04 -0.45 -0.55 8.40 7.49 1udlA4 ASP 65 HA -0.01 0.04 0.32 -0.75 4.63 4.22 1udlA4 ASP 65 HB2 -0.17 0.02 0.10 -0.04 2.71 2.61 1udlA4 ASP 65 HB3 -0.40 -0.04 0.06 -0.04 2.70 2.28 1udlA4 ASP 66 H 0.12 0.07 -0.33 -0.55 8.40 7.71 1udlA4 ASP 66 HA 0.13 0.22 0.89 -0.75 4.63 5.12 1udlA4 ASP 66 HB2 0.33 0.06 0.15 -0.04 2.71 3.20 1udlA4 ASP 66 HB3 0.28 -0.25 0.08 -0.04 2.70 2.77 1udlA4 PRO 67 HA 0.49 0.14 0.38 -0.51 4.44 4.93 1udlA4 PRO 67 HB2 0.13 0.01 0.04 -0.04 2.28 2.42 1udlA4 PRO 67 HB3 0.20 0.06 0.11 -0.04 2.02 2.36 1udlA4 PRO 67 HG2 0.11 -0.02 0.04 -0.04 2.03 2.12 1udlA4 PRO 67 HG3 0.11 0.06 0.10 -0.04 2.03 2.26 1udlA4 PRO 67 HD2 0.14 0.00 0.28 -0.04 3.68 4.06 1udlA4 PRO 67 HD3 0.14 0.30 0.28 -0.04 3.65 4.33 1udlA4 ASP 68 H 0.19 -0.01 -0.49 -0.55 8.40 7.55 1udlA4 ASP 68 HA -0.04 0.18 0.71 -0.75 4.63 4.72 1udlA4 ASP 68 HB2 0.38 -0.03 0.02 -0.04 2.71 3.04 1udlA4 ASP 68 HB3 0.20 0.01 0.03 -0.04 2.70 2.91 1udlA4 TRP 69 H 0.43 0.08 -0.03 -0.55 7.97 7.91 1udlA4 TRP 69 HA -0.09 -0.02 1.07 -0.75 4.62 4.83 1udlA4 TRP 69 HB2 0.35 -0.06 0.03 -0.04 3.23 3.50 1udlA4 TRP 69 HB3 -0.19 0.08 -0.08 -0.04 3.23 3.00 1udlA4 TRP 69 HD1 0.05 -0.09 -0.31 -0.04 7.22 6.84 1udlA4 TRP 69 HE1 0.02 0.03 -0.08 -0.04 10.20 10.13 1udlA4 TRP 69 HE3 -0.44 0.04 -0.16 -0.04 7.59 6.99 1udlA4 TRP 69 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.40 1udlA4 TRP 69 HZ3 -0.22 0.05 -0.62 -0.04 7.13 6.30 1udlA4 TRP 69 HH2 0.06 0.01 -0.06 -0.04 7.19 7.16 1udlA4 TRP 70 H 0.07 0.64 0.29 -0.55 7.97 8.43 1udlA4 TRP 70 HA 0.33 0.25 0.99 -0.75 4.62 5.44 1udlA4 TRP 70 HB2 0.35 0.00 -0.16 -0.04 3.23 3.39 1udlA4 TRP 70 HB3 0.23 -0.09 -0.12 -0.04 3.23 3.21 1udlA4 TRP 70 HD1 0.27 0.31 -0.00 -0.04 7.22 7.76 1udlA4 TRP 70 HE1 0.13 0.07 -0.08 -0.04 10.20 10.27 1udlA4 TRP 70 HE3 0.14 -0.07 -0.15 -0.04 7.59 7.47 1udlA4 TRP 70 HZ2 0.07 0.02 -0.01 -0.04 7.44 7.47 1udlA4 TRP 70 HZ3 0.04 -0.02 -0.10 -0.04 7.13 7.01 1udlA4 TRP 70 HH2 0.04 -0.01 0.00 -0.04 7.19 7.19 1udlA4 GLN 71 H 0.27 0.21 0.05 -0.55 8.47 8.44 1udlA4 GLN 71 HA -0.76 0.19 1.02 -0.75 4.36 4.06 1udlA4 GLN 71 HB2 0.13 0.06 0.08 -0.04 2.15 2.38 1udlA4 GLN 71 HB3 0.24 -0.20 0.29 -0.04 2.02 2.30 1udlA4 GLN 71 HG2 -0.01 -0.07 -0.13 -0.04 2.40 2.15 1udlA4 GLN 71 HG3 -0.20 0.42 0.21 -0.04 2.39 2.78 1udlA4 GLN 71 HE21 -0.01 0.07 0.01 -0.04 6.97 7.00 1udlA4 GLN 71 HE22 0.13 -0.12 0.04 -0.04 7.69 7.70 1udlA4 GLY 72 H -0.24 0.24 0.07 -0.55 8.43 7.95 1udlA4 GLY 72 HA2 0.14 0.42 0.88 -0.51 4.01 4.93 1udlA4 GLY 72 HA3 0.41 -0.05 0.05 -0.51 4.01 3.91 1udlA4 GLU 73 H 0.05 0.09 0.28 -0.55 8.60 8.47 1udlA4 GLU 73 HA 0.00 0.47 1.10 -0.75 4.29 5.11 1udlA4 GLU 73 HB2 -0.10 -0.05 -0.02 -0.04 2.09 1.88 1udlA4 GLU 73 HB3 -0.17 0.01 -0.07 -0.04 1.99 1.72 1udlA4 GLU 73 HG2 -0.01 0.03 0.08 -0.04 2.34 2.40 1udlA4 GLU 73 HG3 0.01 -0.02 -0.19 -0.04 2.34 2.11 1udlA4 ILE 74 H 0.00 0.52 0.23 -0.55 8.25 8.46 1udlA4 ILE 74 HA 0.01 0.17 0.78 -0.75 4.18 4.39 1udlA4 ILE 74 HB 0.05 -0.01 0.10 -0.04 1.89 1.99 1udlA4 ILE 74 HG12 -0.05 0.43 -0.23 -0.04 1.49 1.60 1udlA4 ILE 74 HG13 0.04 -0.12 -0.78 -0.04 1.21 0.31 1udlA4 ILE 74 HG23 0.02 0.04 0.03 -0.04 0.93 0.98 1udlA4 ILE 74 HD13 0.02 -0.04 -0.27 -0.04 0.88 0.55 1udlA4 ASN 75 H 0.02 0.20 0.14 -0.55 8.53 8.34 1udlA4 ASN 75 HA 0.03 0.05 0.36 -0.75 4.76 4.44 1udlA4 ASN 75 HB2 0.02 0.11 -0.29 -0.04 2.88 2.68 1udlA4 ASN 75 HB3 0.02 0.04 0.28 -0.04 2.79 3.10 1udlA4 ASN 75 HD21 0.02 0.00 -0.07 -0.04 7.03 6.94 1udlA4 ASN 75 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1udlA4 GLY 76 H 0.01 0.02 -0.16 -0.55 8.43 7.75 1udlA4 GLY 76 HA2 -0.02 -0.00 0.24 -0.51 4.01 3.72 1udlA4 GLY 76 HA3 0.01 0.16 0.52 -0.51 4.01 4.19 1udlA4 VAL 77 H 0.00 0.02 -0.57 -0.55 8.24 7.14 1udlA4 VAL 77 HA -0.00 0.20 0.93 -0.75 4.13 4.50 1udlA4 VAL 77 HB 0.02 0.15 0.01 -0.04 2.12 2.26 1udlA4 VAL 77 HG13 0.05 -0.11 -0.01 -0.04 0.97 0.86 1udlA4 VAL 77 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 1udlA4 THR 78 H -0.01 0.26 0.18 -0.55 8.28 8.17 1udlA4 THR 78 HA -0.00 0.26 1.04 -0.75 4.39 4.94 1udlA4 THR 78 HB -0.04 0.01 0.02 -0.04 4.32 4.28 1udlA4 THR 78 HG23 -0.08 -0.01 -0.23 -0.04 1.22 0.86 1udlA4 GLY 79 H -0.03 0.27 0.16 -0.55 8.43 8.27 1udlA4 GLY 79 HA2 -0.07 0.29 0.40 -0.51 4.01 4.12 1udlA4 GLY 79 HA3 -0.00 -0.05 0.05 -0.51 4.01 3.49 1udlA4 LEU 80 H -0.06 -0.00 0.17 -0.55 8.37 7.93 1udlA4 LEU 80 HA -0.61 0.22 0.94 -0.75 4.35 4.14 1udlA4 LEU 80 HB2 -0.19 -0.10 0.03 -0.04 1.64 1.34 1udlA4 LEU 80 HB3 -0.36 -0.02 -0.01 -0.04 1.64 1.22 1udlA4 LEU 80 HG -0.41 0.12 -0.42 -0.04 1.64 0.89 1udlA4 LEU 80 HD13 -0.40 -0.01 -0.12 -0.04 0.93 0.35 1udlA4 LEU 80 HD23 -1.77 0.03 -0.02 -0.04 0.89 -0.91 1udlA4 PHE 81 H -0.42 0.48 0.27 -0.55 8.34 8.12 1udlA4 PHE 81 HA -0.62 0.08 0.57 -0.75 4.62 3.89 1udlA4 PHE 81 HB2 -0.44 0.05 0.04 -0.04 3.15 2.76 1udlA4 PHE 81 HB3 -0.34 0.12 -0.03 -0.04 3.06 2.76 1udlA4 PHE 81 HD2 -0.03 0.04 -0.42 -0.04 7.28 6.82 1udlA4 PHE 81 HE2 0.09 -0.02 -0.30 -0.04 7.38 7.10 1udlA4 PHE 81 HZ 0.00 -0.05 -0.55 -0.04 7.32 6.68 1udlA4 PRO 82 HA -1.53 0.15 0.65 -0.51 4.44 3.21 1udlA4 PRO 82 HB2 -0.36 -0.10 0.08 -0.04 2.28 1.86 1udlA4 PRO 82 HB3 -1.12 0.09 0.14 -0.04 2.02 1.09 1udlA4 PRO 82 HG2 -0.22 -0.04 0.12 -0.04 2.03 1.85 1udlA4 PRO 82 HG3 -0.54 0.11 0.08 -0.04 2.03 1.64 1udlA4 PRO 82 HD2 -0.79 0.13 0.25 -0.04 3.68 3.23 1udlA4 PRO 82 HD3 -1.30 0.15 0.18 -0.04 3.65 2.64 1udlA4 SER 83 H -0.61 0.89 0.36 -0.55 8.46 8.55 1udlA4 SER 83 HA -0.63 0.04 0.42 -0.75 4.49 3.57 1udlA4 SER 83 HB2 -3.94 -0.02 0.05 -0.04 3.95 -0.01 1udlA4 SER 83 HB3 -2.15 -0.05 -0.34 -0.04 3.93 1.35 1udlA4 ASN 84 H -0.24 -0.04 -0.70 -0.55 8.53 7.01 1udlA4 ASN 84 HA -0.11 0.28 0.84 -0.75 4.76 5.02 1udlA4 ASN 84 HB2 -0.05 0.04 0.11 -0.04 2.88 2.94 1udlA4 ASN 84 HB3 -0.11 -0.00 0.02 -0.04 2.79 2.66 1udlA4 ASN 84 HD21 -0.09 0.03 -0.15 -0.04 7.03 6.79 1udlA4 ASN 84 HD22 -0.16 -0.02 -0.19 -0.04 7.74 7.32 1udlA4 TYR 85 H 0.10 0.31 -0.17 -0.55 8.29 7.98 1udlA4 TYR 85 HA 0.30 0.19 0.78 -0.75 4.56 5.08 1udlA4 TYR 85 HB2 0.06 0.11 0.11 -0.04 3.06 3.29 1udlA4 TYR 85 HB3 0.30 -0.05 0.13 -0.04 2.98 3.32 1udlA4 TYR 85 HD2 0.18 -0.05 -0.11 -0.04 7.15 7.13 1udlA4 TYR 85 HE2 -0.11 0.02 -0.08 -0.04 6.85 6.64 1udlA4 VAL 86 H 0.03 0.18 -0.35 -0.55 8.24 7.55 1udlA4 VAL 86 HA -0.05 0.30 0.90 -0.75 4.13 4.53 1udlA4 VAL 86 HB -0.04 -0.08 -0.18 -0.04 2.12 1.79 1udlA4 VAL 86 HG13 -0.42 -0.00 -0.37 -0.04 0.97 0.13 1udlA4 VAL 86 HG23 0.33 0.03 -0.17 -0.04 0.95 1.10 1udlA4 LYS 87 H -0.02 0.46 0.23 -0.55 8.42 8.54 1udlA4 LYS 87 HA 0.09 0.17 0.88 -0.75 4.32 4.71 1udlA4 LYS 87 HB2 -0.03 -0.00 -0.19 -0.04 1.87 1.61 1udlA4 LYS 87 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.74 1udlA4 LYS 87 HG2 0.04 -0.02 0.09 -0.04 1.46 1.52 1udlA4 LYS 87 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1udlA4 LYS 87 HD2 -0.01 -0.00 -0.13 -0.04 1.69 1.51 1udlA4 LYS 87 HD3 0.02 0.10 -0.15 -0.04 1.68 1.61 1udlA4 LYS 87 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1udlA4 LYS 87 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1udlA4 MET 88 H 0.09 0.17 0.10 -0.55 8.47 8.28 1udlA4 MET 88 HA 0.01 -0.00 0.40 -0.75 4.52 4.18 1udlA4 MET 88 HB2 0.04 0.04 0.13 -0.04 2.15 2.31 1udlA4 MET 88 HB3 0.01 -0.02 -0.03 -0.04 2.03 1.95 1udlA4 MET 88 HG2 -0.02 -0.01 -0.01 -0.04 2.63 2.54 1udlA4 MET 88 HG3 0.04 -0.02 0.00 -0.04 2.56 2.54 1udlA4 MET 88 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 1udlA4 THR 89 H -0.01 0.38 0.41 -0.55 8.28 8.50 1udlA4 THR 89 HA -0.02 0.14 0.47 -0.75 4.39 4.23 1udlA4 THR 89 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 1udlA4 THR 89 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.06 1udlA4 THR 90 H -0.01 0.05 -0.02 -0.55 8.28 7.76 1udlA4 THR 90 HA -0.01 0.00 0.23 -0.75 4.39 3.86 1udlA4 THR 90 HB -0.00 0.23 0.14 -0.04 4.32 4.65 1udlA4 THR 90 HG23 -0.00 -0.02 0.07 -0.04 1.22 1.23 1udlA4 ASP 91 H -0.01 -0.04 -0.27 -0.55 8.40 7.53 1udlA4 ASP 91 HA -0.01 0.11 0.48 -0.75 4.63 4.46 1udlA4 ASP 91 HB2 -0.01 0.06 -0.03 -0.04 2.71 2.69 1udlA4 ASP 91 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 1udlA4 SER 92 H -0.01 0.18 0.20 -0.55 8.46 8.28 1udlA4 SER 92 HA -0.01 0.09 0.69 -0.75 4.49 4.51 1udlA4 SER 92 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 1udlA4 SER 92 HB3 -0.00 0.03 0.04 -0.04 3.93 3.95 1udlA4 SER 93 H -0.01 0.08 0.11 -0.55 8.46 8.10 1udlA4 SER 93 HA -0.01 -0.03 0.31 -0.75 4.49 4.01 1udlA4 SER 93 HB2 -0.01 -0.01 0.10 -0.04 3.95 4.00 1udlA4 SER 93 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 1udlA4 GLY 94 H -0.00 0.05 0.13 -0.55 8.43 8.05 1udlA4 GLY 94 HA2 -0.00 0.19 0.82 -0.51 4.01 4.50 1udlA4 GLY 94 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.86 1udlA4 PRO 95 HA -0.00 0.04 0.47 -0.51 4.44 4.44 1udlA4 PRO 95 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.28 1udlA4 PRO 95 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1udlA4 PRO 95 HG2 -0.00 0.04 0.17 -0.04 2.03 2.20 1udlA4 PRO 95 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 1udlA4 PRO 95 HD2 -0.00 -0.08 0.26 -0.04 3.68 3.81 1udlA4 PRO 95 HD3 -0.00 0.15 0.20 -0.04 3.65 3.95 1udlA4 SER 96 H -0.00 0.17 0.13 -0.55 8.46 8.22 1udlA4 SER 96 HA -0.00 0.23 0.75 -0.75 4.49 4.71 1udlA4 SER 96 HB2 -0.00 0.09 -0.04 -0.04 3.95 3.96 1udlA4 SER 96 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.98 1udlA4 SER 97 H -0.00 0.12 -0.46 -0.55 8.46 7.56 1udlA4 SER 97 HA -0.00 -0.00 0.39 -0.75 4.49 4.12 1udlA4 SER 97 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.93 1udlA4 SER 97 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 1udlA4 GLY 98 H -0.00 0.12 0.12 -0.55 8.43 8.11 1udlA4 GLY 98 HA2 -0.00 0.21 0.58 -0.51 4.01 4.29 1udlA4 GLY 98 HA3 -0.00 0.09 0.15 -0.51 4.01 3.73